N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 511453
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(NC1(COC)CCCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H25NO3/c1-21-13-18(9-4-5-10-18)19-17(20)15-8-11-22-16-7-3-2-6-14(16)12-15/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,19,20)
• InChIKey: LGBYVBCEYSKBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[1-(methoxymethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.615573
• LogD (pH = 7.4): 2.6155734
• Log P: 2.6155734
• Molar Refractivity: 85.3379 cm^3
• Polarizability: 33.543915 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.52
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4